5-fluoro-N,N-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 769448
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: n1c(c(cnc1c1cc(C(N2CCCC2)C)ccc1)F)N(C)C
• Canonical SMILES: CC(c1cccc(c1)c1ncc(c(n1)N(C)C)F)N1CCCC1
• InChI: InChI=1S/C18H23FN4/c1-13(23-9-4-5-10-23)14-7-6-8-15(11-14)17-20-12-16(19)18(21-17)22(2)3/h6-8,11-13H,4-5,9-10H2,1-3H3
• InChIKey: HFGZNGBORVXNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6211823
• LogD (pH = 7.4): 2.0596225
• Log P: 4.091361
• 摩尔折射率: 103.5944 cm^3
• 极化性: 35.125546 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.6
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4